2-{[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]amino}ethan-1-ol

• ChemBase ID: 512782
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(NCCO)cc1
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c24-14-11-21-19-9-8-18(15-22-19)20(25)23-12-4-7-17(10-13-23)16-5-2-1-3-6-16/h1-3,5-6,8-9,15,17,24H,4,7,10-14H2,(H,21,22)
• InChIKey: ZKLRBSXTPCOAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]amino}ethanol
• Synonyms: 2-({5-[(4-phenyl-1-azepanyl)carbonyl]-2-pyridinyl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0234628
• LogD (pH = 7.4): 2.1446517
• Log P: 2.1464574
• Molar Refractivity: 100.9591 cm^3
• Polarizability: 37.617443 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -4.49
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5